ethyl (E)-3-[4-[(2-amino-3-pyridinyl)methyl]phenyl]-2-methylprop-2-enoate

C18H20N2O2 — CID 70494338

IUPACethyl (E)-3-[4-[(2-amino-3-pyridinyl)methyl]phenyl]-2-methylprop-2-enoate
SMILESCCOC(=O)/C(C)=C/c1ccc(Cc2cccnc2N)cc1
InChIInChI=1S/C18H20N2O2/c1-3-22-18(21)13(2)11-14-6-8-15(9-7-14)12-16-5-4-10-20-17(16)19/h4-11H,3,12H2,1-2H3,(H2,19,20)/b13-11+
InChIKeyNULZKWJOLUWMBI-ACCUITESSA-N
MW296.37 g/mol
LogP3.22
Rot. Bonds5

About ethyl (E)-3-[4-[(2-amino-3-pyridinyl)methyl]phenyl]-2-methylprop-2-enoate

ethyl (E)-3-[4-[(2-amino-3-pyridinyl)methyl]phenyl]-2-methylprop-2-enoate (PubChem CID 70494338) has the molecular formula C18H20N2O2 and a molecular weight of 296.37 g/mol. Its IUPAC name is ethyl (E)-3-[4-[(2-amino-3-pyridinyl)methyl]phenyl]-2-methylprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-[(2-amino-3-pyridinyl)methyl]phenyl]-2-methylprop-2-enoate
PubChem CID70494338
Molecular FormulaC18H20N2O2
Molecular Weight296.37 g/mol
Exact Mass296.15
IUPAC Nameethyl (E)-3-[4-[(2-amino-3-pyridinyl)methyl]phenyl]-2-methylprop-2-enoate
SMILESCCOC(=O)/C(C)=C/c1ccc(Cc2cccnc2N)cc1
InChIInChI=1S/C18H20N2O2/c1-3-22-18(21)13(2)11-14-6-8-15(9-7-14)12-16-5-4-10-20-17(16)19/h4-11H,3,12H2,1-2H3,(H2,19,20)/b13-11+
InChIKeyNULZKWJOLUWMBI-ACCUITESSA-N
XLogP3.22
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-3-[4-[(2-chloro-3-pyridinyl)methyl]phenyl]-2-methylprop-2-enoate
CID 88708255
ethyl 2-methyl-3-[4-[(2-propan-2-yloxy-3-pyridinyl)methyl]phenyl]prop-2-enoate
CID 70494969
ethyl (E)-3-(4-ethylphenyl)-2-methylprop-2-enoate
CID 104503609
ethyl (E)-3-(4-carbamoylphenyl)-2-methylprop-2-enoate
CID 104503414
decyl (E)-2-methyl-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enoate
CID 70505759
ethyl (E)-2-methyl-3-[4-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enoate
CID 69301248
2-methyl-3-[4-[[2-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3-pyridinyl]methyl]phenyl]prop-2-enoic acid
CID 139680861
ethyl 3-(3,4-dichlorophenyl)-2-methylprop-2-enoate
CID 154114585
ethyl (E)-3-(3-ethoxyphenyl)-2-methylprop-2-enoate
CID 104503552
ethyl (Z)-2-fluoro-3-(3-methyl-2-pyridinyl)prop-2-enoate
CID 170619156
3-(4-tert-butylphenyl)-2-methylprop-2-enoic acid;ethyl 3-(4-tert-butylphenyl)-2-methylprop-2-enoate
CID 158462256
ethyl (E)-2-methyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoate
CID 104503426

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-[(2-amino-3-pyridinyl)methyl]phenyl]-2-methylprop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-[(2-amino-3-pyridinyl)methyl]phenyl]-2-methylprop-2-enoate (CID 70494338) is ethyl (E)-3-[4-[(2-amino-3-pyridinyl)methyl]phenyl]-2-methylprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-[(2-amino-3-pyridinyl)methyl]phenyl]-2-methylprop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-[(2-amino-3-pyridinyl)methyl]phenyl]-2-methylprop-2-enoate is CCOC(=O)/C(C)=C/c1ccc(Cc2cccnc2N)cc1.
What is the InChIKey of ethyl (E)-3-[4-[(2-amino-3-pyridinyl)methyl]phenyl]-2-methylprop-2-enoate?
The InChIKey is NULZKWJOLUWMBI-ACCUITESSA-N. The full InChI is InChI=1S/C18H20N2O2/c1-3-22-18(21)13(2)11-14-6-8-15(9-7-14)12-16-5-4-10-20-17(16)19/h4-11H,3,12H2,1-2H3,(H2,19,20)/b13-11+.
What are the key properties of ethyl (E)-3-[4-[(2-amino-3-pyridinyl)methyl]phenyl]-2-methylprop-2-enoate?
ethyl (E)-3-[4-[(2-amino-3-pyridinyl)methyl]phenyl]-2-methylprop-2-enoate has a molecular weight of 296.37 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-[(2-amino-3-pyridinyl)methyl]phenyl]-2-methylprop-2-enoate is sourced from PubChem (CID 70494338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).